3-[1-(4-methyl-3-oxo-3,4-dihydroquinoxaline-2-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 507085
• 分子式: C22H21N3O4
• 平均质量: 391.41984
• 单一同位素质量: 391.15320617
• SMILES: c1(c(=O)n(c2c(n1)cccc2)C)C(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(c1nc2ccccc2n(c1=O)C)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C22H21N3O4/c1-24-18-10-3-2-9-17(18)23-19(20(24)26)21(27)25-11-5-8-16(13-25)14-6-4-7-15(12-14)22(28)29/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H,28,29)
• InChIKey: KARHQVOOOJXIDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-methyl-3-oxo-3,4-dihydroquinoxaline-2-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 3-[1-(4-methyl-3-oxoquinoxaline-2-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 3-{1-[(4-methyl-3-oxo-3,4-dihydroquinoxalin-2-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0409636
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2295538
• LogD (pH = 7.4): -0.43535516
• Log P: 2.699751
• 摩尔折射率: 109.4458 cm^3
• 极化性: 40.49463 Å^3
• 极化表面积: 90.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.66
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 3